[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

C17H17F3N6OS — CID 168736520

IUPAC[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H17F3N6OS/c1-3-28(21,27)12-6-10(9-4-5-9)8-22-14(12)16-23-11-7-13(17(18,19)20)24-25-15(11)26(16)2/h6-9,21H,3-5H2,1-2H3
InChIKeyBAICYXFPIHNLFW-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.75
Rot. Bonds4

About [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 168736520) has the molecular formula C17H17F3N6OS and a molecular weight of 410.43 g/mol. Its IUPAC name is [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
PubChem CID168736520
Molecular FormulaC17H17F3N6OS
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H17F3N6OS/c1-3-28(21,27)12-6-10(9-4-5-9)8-22-14(12)16-23-11-7-13(17(18,19)20)24-25-15(11)26(16)2/h6-9,21H,3-5H2,1-2H3
InChIKeyBAICYXFPIHNLFW-UHFFFAOYSA-N
XLogP3.75
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The IUPAC name of [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (CID 168736520) is [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The InChIKey is BAICYXFPIHNLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6OS/c1-3-28(21,27)12-6-10(9-4-5-9)8-22-14(12)16-23-11-7-13(17(18,19)20)24-25-15(11)26(16)2/h6-9,21H,3-5H2,1-2H3.
What are the key properties of [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 410.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 168736520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).